[2-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]quinolin-8-yl] acetate

C21H18N6O3 — CID 172937326

IUPAC[2-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]quinolin-8-yl] acetate
SMILESCC(=O)Oc1cccc2ccc(CO/N=C(/c3ccccc3)c3nnnn3C)nc12
InChIInChI=1S/C21H18N6O3/c1-14(28)30-18-10-6-9-16-11-12-17(22-19(16)18)13-29-24-20(15-7-4-3-5-8-15)21-23-25-26-27(21)2/h3-12H,13H2,1-2H3/b24-20-
InChIKeyXXHYNTQZKZZLTK-GFMRDNFCSA-N
MW402.41 g/mol
LogP2.65
Rot. Bonds6

About [2-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]quinolin-8-yl] acetate

[2-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]quinolin-8-yl] acetate (PubChem CID 172937326) has the molecular formula C21H18N6O3 and a molecular weight of 402.41 g/mol. Its IUPAC name is [2-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]quinolin-8-yl] acetate.

Molecular Properties

Compound Name[2-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]quinolin-8-yl] acetate
PubChem CID172937326
Molecular FormulaC21H18N6O3
Molecular Weight402.41 g/mol
Exact Mass402.14
IUPAC Name[2-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]quinolin-8-yl] acetate
SMILESCC(=O)Oc1cccc2ccc(CO/N=C(/c3ccccc3)c3nnnn3C)nc12
InChIInChI=1S/C21H18N6O3/c1-14(28)30-18-10-6-9-16-11-12-17(22-19(16)18)13-29-24-20(15-7-4-3-5-8-15)21-23-25-26-27(21)2/h3-12H,13H2,1-2H3/b24-20-
InChIKeyXXHYNTQZKZZLTK-GFMRDNFCSA-N
XLogP2.65
TPSA104.38 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]quinolin-8-yl] acetate?
The IUPAC name of [2-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]quinolin-8-yl] acetate (CID 172937326) is [2-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]quinolin-8-yl] acetate.
What is the SMILES notation for [2-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]quinolin-8-yl] acetate?
The canonical SMILES for [2-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]quinolin-8-yl] acetate is CC(=O)Oc1cccc2ccc(CO/N=C(/c3ccccc3)c3nnnn3C)nc12.
What is the InChIKey of [2-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]quinolin-8-yl] acetate?
The InChIKey is XXHYNTQZKZZLTK-GFMRDNFCSA-N. The full InChI is InChI=1S/C21H18N6O3/c1-14(28)30-18-10-6-9-16-11-12-17(22-19(16)18)13-29-24-20(15-7-4-3-5-8-15)21-23-25-26-27(21)2/h3-12H,13H2,1-2H3/b24-20-.
What are the key properties of [2-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]quinolin-8-yl] acetate?
[2-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]quinolin-8-yl] acetate has a molecular weight of 402.41 g/mol, XLogP of 2.65, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]quinolin-8-yl] acetate is sourced from PubChem (CID 172937326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).